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Pigment Red 49:1
CAS: 1103-38-4 | C20H14BaN2O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1103-38-4
Molecular Formula:
C20H14BaN2O4S
Molecular Weight:
515.7370000000001 g/mol
Names and Synonyms:
Pigment Red 49:1
Common Name
PR 49:1
Synonym
Lithol Scarlet LB 198
Synonym
Lithol Scarlet 198
Synonym
Seikafast Red 116
Synonym
Sunbrite Red 49:1
Synonym
D&C Red No. 12 barium lake
Synonym
Sunbrite Red 210-4200
Synonym
D&C Red No. 12
Synonym
Lithol Red D 4469
Synonym
C.I. 15630:1
Synonym
Symuler Red 3016
Synonym
Seikafast Red LR 116
Synonym
Japan Red No. 207
Synonym
Japan Red 207
Synonym
Lithol Red RL .56
Synonym
Pigment Red 49:1
Synonym
Red No. 207
Synonym
Barium 2-(2-hydroxy-1-naphthylazo)-1-naphthalenesulfonate
Synonym
Symuler Red 2R BA salt
Synonym
C.I. Pigment Red 49:1
Synonym
Barium Lithol Red
Synonym
D and C Red No. 12
Synonym
Vulcanosine Red RBKX
Synonym
Sanyo Lithol Red R
Synonym
Sanyo Lacquer Red RN
Synonym
Sanyo Fast Red NN
Synonym
Lithol Red 22060
Synonym
Red Toner YTA
Synonym
Poster Red
Synonym
Lithol Red Barium Toner
Synonym
Lithol Red 27965
Synonym
Lithol Red 18959
Synonym
Light Red RCN
Synonym
Light Red RB
Synonym
Isol Tobias Red RB
Synonym
Isol Tobias Red GB
Synonym
Isol Tobias Red 3BK
Synonym
Isol Red Toner RB
Synonym
Isol Red Toner GB
Synonym
Isol Red 3BK
Synonym
Irgalite Red BRL
Synonym
Eljon Lithol Red MS
Synonym
Dainichi Lithol Red R
Synonym
Calcotone Red B
Synonym
Barium Lithol
Synonym
1883 Red
Synonym
C.I. Pigment Red 49, barium salt
Synonym
1-Naphthalenesulfonic acid, 2-[(2-hydroxy-1-naphthalenyl)azo]-, barium salt (2:1)
Synonym
C.I. Pigment Red 49, barium salt (2:1)
Synonym
1-Naphthalenesulfonic acid, 2-[2-(2-hydroxy-1-naphthalenyl)diazenyl]-, barium salt (2:1)
Synonym
Identifiers:
SMILES:
O=S(=O)(O)c1c(N=Nc2c(O)ccc3ccccc23)ccc2ccccc12.[Ba]
InChI:
InChI=1S/C20H14N2O4S.Ba/c23-18-12-10-13-5-1-3-7-15(13)19(18)22-21-17-11-9-14-6-2-4-8-16(14)20(17)27(24,25)26;/h1-12,23H,(H,24,25,26);
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 515.7370000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 515.972675128 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 28 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 5 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 4 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 99.32000000000001 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 4.979900000000003 | RDKit |
| molecular_mass | 515.74 g/mol | Legacy Database |
| cas-canonical-smile | [Ba].O=S(=O)(O)C1=C(N=NC2=C(O)C=CC=3C=CC=CC32)C=CC=4C=CC=CC41 None | Legacy Database |
| cas-inchi | InChI=1S/C20H14N2O4S.Ba/c23-18-12-10-13-5-1-3-7-15(13)19(18)22-21-17-11-9-14-6-2-4-8-16(14)20(17)27(24,25)26;/h1-12,23H,(H,24,25,26); None | Legacy Database |
| cas-inchi-key | InChIKey=IKWHLVAHPTZGKC-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Pigment Red 49:1 None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 109.30540000000003 | RDKit |